mp-14246-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.5894904000000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.5894904000000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.5894904000000007 ] # c
points:
- symbol: Al # 1
coordinates: [ 0.6435822700000000, 0.6251268100000000, 0.3029501100000000 ]
mass: 26.981539
- symbol: Al # 2
coordinates: [ 0.6970498899999999, 0.3564177300000000, 0.3748731900000000 ]
mass: 26.981539
- symbol: Al # 3
coordinates: [ 0.1970498900000000, 0.1435822700000000, 0.6251268100000000 ]
mass: 26.981539
- symbol: Al # 4
coordinates: [ 0.3029501100000000, 0.8564177300000000, 0.1251268100000000 ]
mass: 26.981539
- symbol: Al # 5
coordinates: [ 0.1435822700000000, 0.6251268100000000, 0.1970498900000000 ]
mass: 26.981539
- symbol: Al # 6
coordinates: [ 0.1251268100000000, 0.3029501100000000, 0.8564177300000000 ]
mass: 26.981539
- symbol: Al # 7
coordinates: [ 0.6251268100000000, 0.1970498900000000, 0.1435822700000000 ]
mass: 26.981539
- symbol: Al # 8
coordinates: [ 0.3564177300000000, 0.3748731900000000, 0.6970498899999999 ]
mass: 26.981539
- symbol: Al # 9
coordinates: [ 0.3748731900000000, 0.6970498899999999, 0.3564177300000000 ]
mass: 26.981539
- symbol: Al # 10
coordinates: [ 0.8564177300000000, 0.1251268100000000, 0.3029501100000000 ]
mass: 26.981539
- symbol: Al # 11
coordinates: [ 0.6435822700000000, 0.8748731900000000, 0.8029501100000001 ]
mass: 26.981539
- symbol: Al # 12
coordinates: [ 0.8748731900000000, 0.8029501100000001, 0.6435822700000000 ]
mass: 26.981539
- symbol: Al # 13
coordinates: [ 0.1970498900000000, 0.3564177300000000, 0.1251268100000000 ]
mass: 26.981539
- symbol: Al # 14
coordinates: [ 0.1251268100000000, 0.1970498900000000, 0.3564177300000000 ]
mass: 26.981539
- symbol: Al # 15
coordinates: [ 0.3564177300000000, 0.1251268100000000, 0.1970498900000000 ]
mass: 26.981539
- symbol: Al # 16
coordinates: [ 0.1435822700000000, 0.8748731900000000, 0.6970498899999999 ]
mass: 26.981539
- symbol: Al # 17
coordinates: [ 0.6251268100000000, 0.3029501100000000, 0.6435822700000000 ]
mass: 26.981539
- symbol: Al # 18
coordinates: [ 0.8029501100000001, 0.6435822700000000, 0.8748731900000000 ]
mass: 26.981539
- symbol: Al # 19
coordinates: [ 0.3748731900000000, 0.8029501100000001, 0.8564177300000000 ]
mass: 26.981539
- symbol: Al # 20
coordinates: [ 0.8748731900000000, 0.6970498899999999, 0.1435822700000000 ]
mass: 26.981539
- symbol: Al # 21
coordinates: [ 0.8564177300000000, 0.3748731900000000, 0.8029501100000001 ]
mass: 26.981539
- symbol: Al # 22
coordinates: [ 0.6970498899999999, 0.1435822700000000, 0.8748731900000000 ]
mass: 26.981539
- symbol: Al # 23
coordinates: [ 0.8029501100000001, 0.8564177300000000, 0.3748731900000000 ]
mass: 26.981539
- symbol: Al # 24
coordinates: [ 0.3029501100000000, 0.6435822700000000, 0.6251268100000000 ]
mass: 26.981539
- symbol: S # 25
coordinates: [ 0.7311102600000000, 0.5263008800000000, 0.4224498600000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.7688897400000000, 0.4736991200000000, 0.9224498600000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.9224498600000000, 0.7688897400000000, 0.4736991200000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.4736991200000000, 0.9224498600000000, 0.7688897400000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.0263008800000000, 0.0775501400000000, 0.2688897400000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.4224498600000000, 0.7311102600000000, 0.5263008800000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.5263008800000000, 0.4224498600000000, 0.7311102600000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.5775501400000000, 0.2311102600000000, 0.9736991200000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.0775501400000000, 0.2688897400000000, 0.0263008800000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.9736991200000000, 0.5775501400000000, 0.2311102600000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.2688897400000000, 0.0263008800000000, 0.0775501400000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.2311102600000000, 0.9736991200000000, 0.5775501400000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.3630490000000000, 0.2909813800000000, 0.1279623900000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.1279623900000000, 0.3630490000000000, 0.2909813800000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.2909813800000000, 0.1279623900000000, 0.3630490000000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.2090186200000000, 0.8720376100000000, 0.8630490000000000 ]
mass: 32.065000
- symbol: S # 41
coordinates: [ 0.6279623900000000, 0.1369510000000000, 0.7090186200000000 ]
mass: 32.065000
- symbol: S # 42
coordinates: [ 0.7090186200000000, 0.6279623900000000, 0.1369510000000000 ]
mass: 32.065000
- symbol: S # 43
coordinates: [ 0.3720376100000000, 0.6369510000000000, 0.7909813800000000 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.8720376100000000, 0.8630490000000000, 0.2090186200000000 ]
mass: 32.065000
- symbol: S # 45
coordinates: [ 0.7909813800000000, 0.3720376100000000, 0.6369510000000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.8630490000000000, 0.2090186200000000, 0.8720376100000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.6369510000000000, 0.7909813800000000, 0.3720376100000000 ]
mass: 32.065000
- symbol: S # 48
coordinates: [ 0.1369510000000000, 0.7090186200000000, 0.6279623900000000 ]
mass: 32.065000
- symbol: S # 49
coordinates: [ 0.6369510000000000, 0.7090186200000000, 0.8720376100000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.8720376100000000, 0.6369510000000000, 0.7090186200000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.7090186200000000, 0.8720376100000000, 0.6369510000000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.7909813800000000, 0.1279623900000000, 0.1369510000000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.3720376100000000, 0.8630490000000000, 0.2909813800000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.2909813800000000, 0.3720376100000000, 0.8630490000000000 ]
mass: 32.065000
- symbol: S # 55
coordinates: [ 0.6279623900000000, 0.3630490000000000, 0.2090186200000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.1279623900000000, 0.1369510000000000, 0.7909813800000000 ]
mass: 32.065000
- symbol: S # 57
coordinates: [ 0.2090186200000000, 0.6279623900000000, 0.3630490000000000 ]
mass: 32.065000
- symbol: S # 58
coordinates: [ 0.1369510000000000, 0.7909813800000000, 0.1279623900000000 ]
mass: 32.065000
- symbol: S # 59
coordinates: [ 0.3630490000000000, 0.2090186200000000, 0.6279623900000000 ]
mass: 32.065000
- symbol: S # 60
coordinates: [ 0.8630490000000000, 0.2909813800000000, 0.3720376100000000 ]
mass: 32.065000
- symbol: S # 61
coordinates: [ 0.2311102600000000, 0.5263008800000000, 0.0775501400000000 ]
mass: 32.065000
- symbol: S # 62
coordinates: [ 0.0775501400000000, 0.2311102600000000, 0.5263008800000000 ]
mass: 32.065000
- symbol: S # 63
coordinates: [ 0.5263008800000000, 0.0775501400000000, 0.2311102600000000 ]
mass: 32.065000
- symbol: S # 64
coordinates: [ 0.2688897400000000, 0.4736991200000000, 0.5775501400000000 ]
mass: 32.065000
- symbol: S # 65
coordinates: [ 0.5775501400000000, 0.2688897400000000, 0.4736991200000000 ]
mass: 32.065000
- symbol: S # 66
coordinates: [ 0.4736991200000000, 0.5775501400000000, 0.2688897400000000 ]
mass: 32.065000
- symbol: S # 67
coordinates: [ 0.4224498600000000, 0.7688897400000000, 0.0263008800000000 ]
mass: 32.065000
- symbol: S # 68
coordinates: [ 0.9224498600000000, 0.7311102600000000, 0.9736991200000000 ]
mass: 32.065000
- symbol: S # 69
coordinates: [ 0.0263008800000000, 0.4224498600000000, 0.7688897400000000 ]
mass: 32.065000
- symbol: S # 70
coordinates: [ 0.7311102600000000, 0.9736991200000000, 0.9224498600000000 ]
mass: 32.065000
- symbol: S # 71
coordinates: [ 0.7688897400000000, 0.0263008800000000, 0.4224498600000000 ]
mass: 32.065000
- symbol: S # 72
coordinates: [ 0.9736991200000000, 0.9224498600000000, 0.7311102600000000 ]
mass: 32.065000
- symbol: Ba # 73
coordinates: [ 0.3725513500000000, 0.1274486500000000, 0.8725513499999999 ]
mass: 137.327000
- symbol: Ba # 74
coordinates: [ 0.1274486500000000, 0.8725513499999999, 0.3725513500000000 ]
mass: 137.327000
- symbol: Ba # 75
coordinates: [ 0.8725513499999999, 0.3725513500000000, 0.1274486500000000 ]
mass: 137.327000
- symbol: Ba # 76
coordinates: [ 0.6274486500000001, 0.6274486500000001, 0.6274486500000001 ]
mass: 137.327000
- symbol: Ba # 77
coordinates: [ 0.6274486500000001, 0.8725513499999999, 0.1274486500000000 ]
mass: 137.327000
- symbol: Ba # 78
coordinates: [ 0.8725513499999999, 0.1274486500000000, 0.6274486500000001 ]
mass: 137.327000
- symbol: Ba # 79
coordinates: [ 0.1274486500000000, 0.6274486500000001, 0.8725513499999999 ]
mass: 137.327000
- symbol: Ba # 80
coordinates: [ 0.3725513500000000, 0.3725513500000000, 0.3725513500000000 ]
mass: 137.327000
- symbol: Ba # 81
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 82
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 83
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 84
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 137.327000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.